CORE DESIGN:

Search Language

Extend SMARTS with '+' and '>' operators, like SMILES.

Use reactant-product notation, with an optional atom map.

Any valid Reaction SMILES is a valid SMARTS query.

Any valid Molecule SMARTS can be a component of a Reaction SMARTS query.

Recursive SMARTS supports only molecule expressions.

Examples:

• CC(=O)[OH1]>>CC(=O)OCC
  

  Matches any reaction with a reactant acid and a product ester. Includes all esterification reactions, plus any reaction which happens to have the appropriate functionality in its components.

• CC(=O)[OH1]>>CC(=O)OCC, with associated atom-map: 1,2,3,4,1,2,3,5,6,7

  Matches esterification reactions.

• C=C-[$(C=[O,N])]+C=CC=C-[$([O,N]C)]>>
  [$(C=[O,N])]C1CCC=CC1[$([O,N]C)]

  Diels-alder, recursive SMARTS.